2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide

• ChemBase ID: 607411
• Molecular Formular: C18H20N6O4
• Molecular Mass: 384.3892
• Monoisotopic Mass: 384.15460315
• SMILES: c1(c2c(n(n1)C)cccc2N1CCOCC1)NC(=O)Cc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)C
• InChI: InChI=1S/C18H20N6O4/c1-23-12-3-2-4-13(24-5-7-28-8-6-24)15(12)16(22-23)20-14(25)9-11-10-19-18(27)21-17(11)26/h2-4,10H,5-9H2,1H3,(H,20,22,25)(H2,19,21,26,27)
• InChIKey: OHHMTVGQIHWRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-methyl-4-(morpholin-4-yl)-1H-indazol-3-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-[1-methyl-4-(morpholin-4-yl)indazol-3-yl]acetamide
• Synonyms: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methyl-4-morpholin-4-yl-1H-indazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.66024
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.029584859
• LogD (pH = 7.4): 0.027277073
• Log P: 0.029627161
• Molar Refractivity: 113.9178 cm^3
• Polarizability: 38.620697 Å^3
• Polar Surface Area: 117.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.25
• LOG S: -3.53
• Polar Surface Area: 125.11 Å^2
• Rotatable Bonds: 4